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All results from a given calculation for CH3OCH3 (Dimethyl ether)

using model chemistry: CCD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/cc-pVDZ
 hartrees
Energy at 0K-154.591104
Energy at 298.15K-154.597820
Nuclear repulsion energy83.772142
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCD/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3167 3030 28.02      
2 A1 3019 2888 52.30      
3 A1 1527 1461 0.28      
4 A1 1501 1436 0.50      
5 A1 1287 1231 9.73      
6 A1 992 949 32.52      
7 A1 428 409 2.32      
8 A2 3073 2940 0.00      
9 A2 1486 1422 0.00      
10 A2 1173 1123 0.00      
11 A2 207 198 0.00      
12 B1 3070 2937 144.91      
13 B1 1495 1430 9.22      
14 B1 1208 1155 10.60      
15 B1 263 251 6.08      
16 B2 3165 3028 34.22      
17 B2 3006 2876 50.38      
18 B2 1504 1439 14.11      
19 B2 1469 1405 12.02      
20 B2 1246 1192 126.69      
21 B2 1142 1093 11.57      

Unscaled Zero Point Vibrational Energy (zpe) 17713.9 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 16946.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCD/cc-pVDZ
ABC
1.28200 0.33748 0.29793

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.598
C2 0.000 1.162 -0.197
C3 0.000 -1.162 -0.197
H4 0.000 2.031 0.482
H5 0.000 -2.031 0.482
H6 0.899 1.216 -0.847
H7 -0.899 1.216 -0.847
H8 -0.899 -1.216 -0.847
H9 0.899 -1.216 -0.847

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O11.40821.40822.03392.03392.09212.09212.09212.0921
C21.40822.32451.10193.26401.11091.11092.62462.6246
C31.40822.32453.26401.10192.62462.62461.11091.1109
H42.03391.10193.26404.06101.79921.79923.62153.6215
H52.03393.26401.10194.06103.62153.62151.79921.7992
H62.09211.11092.62461.79923.62151.79813.02492.4325
H72.09211.11092.62461.79923.62151.79812.43253.0249
H82.09212.62461.11093.62151.79923.02492.43251.7981
H92.09212.62461.11093.62151.79922.43253.02491.7981

picture of Dimethyl ether state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H4 107.618 O1 C2 H6 111.757
O1 C2 H7 111.757 O1 C3 H5 107.618
O1 C3 H8 111.757 O1 C3 H9 111.757
C2 O1 C3 111.244 H4 C2 H6 108.791
H4 C2 H7 108.791 H5 C3 H8 108.791
H5 C3 H9 108.791 H6 C2 H7 108.055
H8 C3 H9 108.055
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability